CHEBI:219159 - Chaiyaphumine B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Chaiyaphumine B
ChEBI ID CHEBI:219159
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H44N6O7
Net Charge 0
Average Mass 672.783
Monoisotopic Mass 672.32715
InChI InChI=1S/C36H44N6O7/c1-4-11-30(43)41-31-22(3)49-36(48)28(19-24-20-37-26-15-9-8-14-25(24)26)40-33(45)29-16-10-17-42(29)35(47)21(2)38-32(44)27(39-34(31)46)18-23-12-6-5-7-13-23/h5-9,12-15,20-22,27-29,31,37H,4,10-11,16-19H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)(H,41,43)/t21-,22-,27-,28+,29+,31+/m1/s1
InChIKey CBWGERMBARYLSR-GJQBDUKRSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CCC)C(=O)N[C@@H](C(=O)N[C@@H](C(N2[C@H](C(N[C@H]1CC=3C4=C(C=CC=C4)NC3)=O)CCC2)=O)C)CC5=CC=CC=C5)C
Metabolite of Species Details
Xenorhabdus (NCBI:txid626) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Chaiyaphumine B (CHEBI:219159) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]butanamide
Manual Xref Database
78440277 ChemSpider
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